Public Member Functions | Static Public Member Functions | Private Member Functions | Private Attributes | List of all members
PLMD::ves::LinearBasisSetExpansion Class Reference

#include <LinearBasisSetExpansion.h>

Public Member Functions

 LinearBasisSetExpansion (const std::string &, const double, Communicator &, std::vector< Value *> &, std::vector< BasisFunctions *> &, CoeffsVector *bias_coeffs_pntr_in=NULL)
 
 ~LinearBasisSetExpansion ()
 
std::vector< Value * > getPntrsToArguments () const
 
std::vector< BasisFunctions * > getPntrsToBasisFunctions () const
 
CoeffsVector * getPntrToBiasCoeffs () const
 
Grid * getPntrToBiasGrid () const
 
unsigned int getNumberOfArguments () const
 
std::vector< unsigned int > getNumberOfBasisFunctions () const
 
size_t getNumberOfCoeffs () const
 
CoeffsVector & BiasCoeffs () const
 
CoeffsVector & TargetDistAverages () const
 
void setSerial ()
 
void setParallel ()
 
void linkVesBias (VesBias *)
 
void linkAction (Action *)
 
double getBiasAndForces (const std::vector< double > &, bool &, std::vector< double > &, std::vector< double > &)
 
double getBiasAndForces (const std::vector< double > &, bool &, std::vector< double > &)
 
double getBias (const std::vector< double > &, bool &, const bool parallel=true)
 
void getBasisSetValues (const std::vector< double > &, std::vector< double > &, const bool parallel=true)
 
double getBasisSetValue (const std::vector< double > &, const size_t)
 
double getBasisSetConstant ()
 
void setupBiasGrid (const bool usederiv=false)
 
void updateBiasGrid ()
 
void resetStepOfLastBiasGridUpdate ()
 
void setStepOfLastBiasGridUpdate (long int step)
 
long int getStepOfLastBiasGridUpdate () const
 
void writeBiasGridToFile (OFile &, const bool append=false) const
 
void updateBiasWithoutCutoffGrid ()
 
void resetStepOfLastBiasWithoutCutoffGridUpdate ()
 
void setStepOfLastBiasWithoutCutoffGridUpdate (long int step)
 
long int getStepOfLastBiasWithoutCutoffGridUpdate () const
 
void writeBiasWithoutCutoffGridToFile (OFile &, const bool append=false) const
 
void setBiasMinimumToZero ()
 
void setBiasMaximumToZero ()
 
void setupFesGrid ()
 
void updateFesGrid ()
 
void resetStepOfLastFesGridUpdate ()
 
void setStepOfLastFesGridUpdate (long int step)
 
long int getStepOfLastFesGridUpdate () const
 
void writeFesGridToFile (OFile &, const bool append=false) const
 
void setupFesProjGrid ()
 
void writeFesProjGridToFile (const std::vector< std::string > &, OFile &, const bool append=false) const
 
void writeTargetDistGridToFile (OFile &, const bool append=false) const
 
void writeLogTargetDistGridToFile (OFile &, const bool append=false) const
 
void writeTargetDistProjGridToFile (const std::vector< std::string > &, OFile &, const bool append=false) const
 
void writeTargetDistributionToFile (const std::string &) const
 
std::vector< unsigned int > getGridBins () const
 
void setGridBins (const std::vector< unsigned int > &)
 
void setGridBins (const unsigned int)
 
double getBeta () const
 
double getKbT () const
 
double beta () const
 
double kBT () const
 
void setupUniformTargetDistribution ()
 
void setupTargetDistribution (TargetDistribution *)
 
void updateTargetDistribution ()
 
void readInRestartTargetDistribution (const std::string &)
 
void restartTargetDistribution ()
 
bool biasCutoffActive () const
 
double calculateReweightFactor () const
 

Static Public Member Functions

static void registerKeywords (Keywords &keys)
 
static double getBiasAndForces (const std::vector< double > &, bool &, std::vector< double > &, std::vector< double > &, std::vector< BasisFunctions *> &, CoeffsVector *, Communicator *comm_in=NULL)
 
static void getBasisSetValues (const std::vector< double > &, std::vector< double > &, std::vector< BasisFunctions *> &, CoeffsVector *, Communicator *comm_in=NULL)
 
static double getBasisSetValue (const std::vector< double > &, const size_t, std::vector< BasisFunctions *> &, CoeffsVector *)
 

Private Member Functions

 LinearBasisSetExpansion (const LinearBasisSetExpansion &)
 
Grid * setupGeneralGrid (const std::string &, const bool usederiv=false)
 
void calculateTargetDistAveragesFromGrid (const Grid *)
 
bool isStaticTargetDistFileOutputActive () const
 

Private Attributes

std::string label_
 
Action * action_pntr_
 
VesBias * vesbias_pntr_
 
Communicator & mycomm_
 
bool serial_
 
double beta_
 
double kbt_
 
std::vector< Value * > args_pntrs_
 
unsigned int nargs_
 
std::vector< BasisFunctions * > basisf_pntrs_
 
std::vector< unsigned int > nbasisf_
 
CoeffsVector * bias_coeffs_pntr_
 
size_t ncoeffs_
 
CoeffsVector * targetdist_averages_pntr_
 
std::vector< std::string > grid_min_
 
std::vector< std::string > grid_max_
 
std::vector< unsigned int > grid_bins_
 
std::string targetdist_grid_label_
 
long int step_of_last_biasgrid_update
 
long int step_of_last_biaswithoutcutoffgrid_update
 
long int step_of_last_fesgrid_update
 
Grid * bias_grid_pntr_
 
Grid * bias_withoutcutoff_grid_pntr_
 
Grid * fes_grid_pntr_
 
Grid * log_targetdist_grid_pntr_
 
Grid * targetdist_grid_pntr_
 
TargetDistribution * targetdist_pntr_
 

Constructor & Destructor Documentation

◆ LinearBasisSetExpansion() [1/2]

PLMD::ves::LinearBasisSetExpansion::LinearBasisSetExpansion ( const std::string &  label,
const double  beta_in,
Communicator &  cc,
std::vector< Value *> &  args_pntrs_in,
std::vector< BasisFunctions *> &  basisf_pntrs_in,
CoeffsVector *  bias_coeffs_pntr_in = NULL 
)
explicit

◆ LinearBasisSetExpansion() [2/2]

PLMD::ves::LinearBasisSetExpansion::LinearBasisSetExpansion ( const LinearBasisSetExpansion &  )
explicitprivate

◆ ~LinearBasisSetExpansion()

PLMD::ves::LinearBasisSetExpansion::~LinearBasisSetExpansion ( )

Member Function Documentation

◆ beta()

double PLMD::ves::LinearBasisSetExpansion::beta ( ) const
inline

◆ BiasCoeffs()

CoeffsVector& PLMD::ves::LinearBasisSetExpansion::BiasCoeffs ( ) const
inline

◆ biasCutoffActive()

bool PLMD::ves::LinearBasisSetExpansion::biasCutoffActive ( ) const

◆ calculateReweightFactor()

double PLMD::ves::LinearBasisSetExpansion::calculateReweightFactor ( ) const

◆ calculateTargetDistAveragesFromGrid()

void PLMD::ves::LinearBasisSetExpansion::calculateTargetDistAveragesFromGrid ( const Grid *  targetdist_grid_pntr)
private

◆ getBasisSetConstant()

double PLMD::ves::LinearBasisSetExpansion::getBasisSetConstant ( )
inline

◆ getBasisSetValue() [1/2]

double PLMD::ves::LinearBasisSetExpansion::getBasisSetValue ( const std::vector< double > &  args_values,
const size_t  index,
std::vector< BasisFunctions *> &  basisf_pntrs_in,
CoeffsVector *  coeffs_pntr_in 
)
static

◆ getBasisSetValue() [2/2]

double PLMD::ves::LinearBasisSetExpansion::getBasisSetValue ( const std::vector< double > &  args_values,
const size_t  basisset_index 
)
inline

◆ getBasisSetValues() [1/2]

void PLMD::ves::LinearBasisSetExpansion::getBasisSetValues ( const std::vector< double > &  args_values,
std::vector< double > &  basisset_values,
std::vector< BasisFunctions *> &  basisf_pntrs_in,
CoeffsVector *  coeffs_pntr_in,
Communicator *  comm_in = NULL 
)
static

◆ getBasisSetValues() [2/2]

void PLMD::ves::LinearBasisSetExpansion::getBasisSetValues ( const std::vector< double > &  args_values,
std::vector< double > &  basisset_values,
const bool  parallel = true 
)
inline

◆ getBeta()

double PLMD::ves::LinearBasisSetExpansion::getBeta ( ) const
inline

◆ getBias()

double PLMD::ves::LinearBasisSetExpansion::getBias ( const std::vector< double > &  args_values,
bool &  all_inside,
const bool  parallel = true 
)
inline

◆ getBiasAndForces() [1/3]

double PLMD::ves::LinearBasisSetExpansion::getBiasAndForces ( const std::vector< double > &  args_values,
bool &  all_inside,
std::vector< double > &  forces,
std::vector< double > &  coeffsderivs_values,
std::vector< BasisFunctions *> &  basisf_pntrs_in,
CoeffsVector *  coeffs_pntr_in,
Communicator *  comm_in = NULL 
)
static

◆ getBiasAndForces() [2/3]

double PLMD::ves::LinearBasisSetExpansion::getBiasAndForces ( const std::vector< double > &  args_values,
bool &  all_inside,
std::vector< double > &  forces,
std::vector< double > &  coeffsderivs_values 
)
inline

◆ getBiasAndForces() [3/3]

double PLMD::ves::LinearBasisSetExpansion::getBiasAndForces ( const std::vector< double > &  args_values,
bool &  all_inside,
std::vector< double > &  forces 
)
inline

◆ getGridBins()

std::vector<unsigned int> PLMD::ves::LinearBasisSetExpansion::getGridBins ( ) const
inline

◆ getKbT()

double PLMD::ves::LinearBasisSetExpansion::getKbT ( ) const
inline

◆ getNumberOfArguments()

unsigned int PLMD::ves::LinearBasisSetExpansion::getNumberOfArguments ( ) const
inline

◆ getNumberOfBasisFunctions()

std::vector<unsigned int> PLMD::ves::LinearBasisSetExpansion::getNumberOfBasisFunctions ( ) const
inline

◆ getNumberOfCoeffs()

size_t PLMD::ves::LinearBasisSetExpansion::getNumberOfCoeffs ( ) const
inline

◆ getPntrsToArguments()

std::vector<Value*> PLMD::ves::LinearBasisSetExpansion::getPntrsToArguments ( ) const
inline

◆ getPntrsToBasisFunctions()

std::vector<BasisFunctions*> PLMD::ves::LinearBasisSetExpansion::getPntrsToBasisFunctions ( ) const
inline

◆ getPntrToBiasCoeffs()

CoeffsVector* PLMD::ves::LinearBasisSetExpansion::getPntrToBiasCoeffs ( ) const
inline

◆ getPntrToBiasGrid()

Grid* PLMD::ves::LinearBasisSetExpansion::getPntrToBiasGrid ( ) const
inline

◆ getStepOfLastBiasGridUpdate()

long int PLMD::ves::LinearBasisSetExpansion::getStepOfLastBiasGridUpdate ( ) const
inline

◆ getStepOfLastBiasWithoutCutoffGridUpdate()

long int PLMD::ves::LinearBasisSetExpansion::getStepOfLastBiasWithoutCutoffGridUpdate ( ) const
inline

◆ getStepOfLastFesGridUpdate()

long int PLMD::ves::LinearBasisSetExpansion::getStepOfLastFesGridUpdate ( ) const
inline

◆ isStaticTargetDistFileOutputActive()

bool PLMD::ves::LinearBasisSetExpansion::isStaticTargetDistFileOutputActive ( ) const
private

◆ kBT()

double PLMD::ves::LinearBasisSetExpansion::kBT ( ) const
inline

◆ linkAction()

void PLMD::ves::LinearBasisSetExpansion::linkAction ( Action *  action_pntr_in)

◆ linkVesBias()

void PLMD::ves::LinearBasisSetExpansion::linkVesBias ( VesBias *  vesbias_pntr_in)

◆ readInRestartTargetDistribution()

void PLMD::ves::LinearBasisSetExpansion::readInRestartTargetDistribution ( const std::string &  grid_fname)

◆ registerKeywords()

void PLMD::ves::LinearBasisSetExpansion::registerKeywords ( Keywords &  keys)
static

◆ resetStepOfLastBiasGridUpdate()

void PLMD::ves::LinearBasisSetExpansion::resetStepOfLastBiasGridUpdate ( )
inline

◆ resetStepOfLastBiasWithoutCutoffGridUpdate()

void PLMD::ves::LinearBasisSetExpansion::resetStepOfLastBiasWithoutCutoffGridUpdate ( )
inline

◆ resetStepOfLastFesGridUpdate()

void PLMD::ves::LinearBasisSetExpansion::resetStepOfLastFesGridUpdate ( )
inline

◆ restartTargetDistribution()

void PLMD::ves::LinearBasisSetExpansion::restartTargetDistribution ( )

◆ setBiasMaximumToZero()

void PLMD::ves::LinearBasisSetExpansion::setBiasMaximumToZero ( )

◆ setBiasMinimumToZero()

void PLMD::ves::LinearBasisSetExpansion::setBiasMinimumToZero ( )

◆ setGridBins() [1/2]

void PLMD::ves::LinearBasisSetExpansion::setGridBins ( const std::vector< unsigned int > &  grid_bins_in)

◆ setGridBins() [2/2]

void PLMD::ves::LinearBasisSetExpansion::setGridBins ( const unsigned int  nbins)

◆ setParallel()

void PLMD::ves::LinearBasisSetExpansion::setParallel ( )
inline

◆ setSerial()

void PLMD::ves::LinearBasisSetExpansion::setSerial ( )
inline

◆ setStepOfLastBiasGridUpdate()

void PLMD::ves::LinearBasisSetExpansion::setStepOfLastBiasGridUpdate ( long int  step)
inline

◆ setStepOfLastBiasWithoutCutoffGridUpdate()

void PLMD::ves::LinearBasisSetExpansion::setStepOfLastBiasWithoutCutoffGridUpdate ( long int  step)
inline

◆ setStepOfLastFesGridUpdate()

void PLMD::ves::LinearBasisSetExpansion::setStepOfLastFesGridUpdate ( long int  step)
inline

◆ setupBiasGrid()

void PLMD::ves::LinearBasisSetExpansion::setupBiasGrid ( const bool  usederiv = false)

◆ setupFesGrid()

void PLMD::ves::LinearBasisSetExpansion::setupFesGrid ( )

◆ setupFesProjGrid()

void PLMD::ves::LinearBasisSetExpansion::setupFesProjGrid ( )

◆ setupGeneralGrid()

Grid * PLMD::ves::LinearBasisSetExpansion::setupGeneralGrid ( const std::string &  label_suffix,
const bool  usederiv = false 
)
private

◆ setupTargetDistribution()

void PLMD::ves::LinearBasisSetExpansion::setupTargetDistribution ( TargetDistribution *  targetdist_pntr_in)

◆ setupUniformTargetDistribution()

void PLMD::ves::LinearBasisSetExpansion::setupUniformTargetDistribution ( )

◆ TargetDistAverages()

CoeffsVector& PLMD::ves::LinearBasisSetExpansion::TargetDistAverages ( ) const
inline

◆ updateBiasGrid()

void PLMD::ves::LinearBasisSetExpansion::updateBiasGrid ( )

◆ updateBiasWithoutCutoffGrid()

void PLMD::ves::LinearBasisSetExpansion::updateBiasWithoutCutoffGrid ( )

◆ updateFesGrid()

void PLMD::ves::LinearBasisSetExpansion::updateFesGrid ( )

◆ updateTargetDistribution()

void PLMD::ves::LinearBasisSetExpansion::updateTargetDistribution ( )

◆ writeBiasGridToFile()

void PLMD::ves::LinearBasisSetExpansion::writeBiasGridToFile ( OFile &  ofile,
const bool  append = false 
) const

◆ writeBiasWithoutCutoffGridToFile()

void PLMD::ves::LinearBasisSetExpansion::writeBiasWithoutCutoffGridToFile ( OFile &  ofile,
const bool  append = false 
) const

◆ writeFesGridToFile()

void PLMD::ves::LinearBasisSetExpansion::writeFesGridToFile ( OFile &  ofile,
const bool  append = false 
) const

◆ writeFesProjGridToFile()

void PLMD::ves::LinearBasisSetExpansion::writeFesProjGridToFile ( const std::vector< std::string > &  proj_arg,
OFile &  ofile,
const bool  append = false 
) const

◆ writeLogTargetDistGridToFile()

void PLMD::ves::LinearBasisSetExpansion::writeLogTargetDistGridToFile ( OFile &  ofile,
const bool  append = false 
) const

◆ writeTargetDistGridToFile()

void PLMD::ves::LinearBasisSetExpansion::writeTargetDistGridToFile ( OFile &  ofile,
const bool  append = false 
) const

◆ writeTargetDistProjGridToFile()

void PLMD::ves::LinearBasisSetExpansion::writeTargetDistProjGridToFile ( const std::vector< std::string > &  proj_arg,
OFile &  ofile,
const bool  append = false 
) const

◆ writeTargetDistributionToFile()

void PLMD::ves::LinearBasisSetExpansion::writeTargetDistributionToFile ( const std::string &  filename) const

Member Data Documentation

◆ action_pntr_

Action* PLMD::ves::LinearBasisSetExpansion::action_pntr_
private

◆ args_pntrs_

std::vector<Value*> PLMD::ves::LinearBasisSetExpansion::args_pntrs_
private

◆ basisf_pntrs_

std::vector<BasisFunctions*> PLMD::ves::LinearBasisSetExpansion::basisf_pntrs_
private

◆ beta_

double PLMD::ves::LinearBasisSetExpansion::beta_
private

◆ bias_coeffs_pntr_

CoeffsVector* PLMD::ves::LinearBasisSetExpansion::bias_coeffs_pntr_
private

◆ bias_grid_pntr_

Grid* PLMD::ves::LinearBasisSetExpansion::bias_grid_pntr_
private

◆ bias_withoutcutoff_grid_pntr_

Grid* PLMD::ves::LinearBasisSetExpansion::bias_withoutcutoff_grid_pntr_
private

◆ fes_grid_pntr_

Grid* PLMD::ves::LinearBasisSetExpansion::fes_grid_pntr_
private

◆ grid_bins_

std::vector<unsigned int> PLMD::ves::LinearBasisSetExpansion::grid_bins_
private

◆ grid_max_

std::vector<std::string> PLMD::ves::LinearBasisSetExpansion::grid_max_
private

◆ grid_min_

std::vector<std::string> PLMD::ves::LinearBasisSetExpansion::grid_min_
private

◆ kbt_

double PLMD::ves::LinearBasisSetExpansion::kbt_
private

◆ label_

std::string PLMD::ves::LinearBasisSetExpansion::label_
private

◆ log_targetdist_grid_pntr_

Grid* PLMD::ves::LinearBasisSetExpansion::log_targetdist_grid_pntr_
private

◆ mycomm_

Communicator& PLMD::ves::LinearBasisSetExpansion::mycomm_
private

◆ nargs_

unsigned int PLMD::ves::LinearBasisSetExpansion::nargs_
private

◆ nbasisf_

std::vector<unsigned int> PLMD::ves::LinearBasisSetExpansion::nbasisf_
private

◆ ncoeffs_

size_t PLMD::ves::LinearBasisSetExpansion::ncoeffs_
private

◆ serial_

bool PLMD::ves::LinearBasisSetExpansion::serial_
private

◆ step_of_last_biasgrid_update

long int PLMD::ves::LinearBasisSetExpansion::step_of_last_biasgrid_update
private

◆ step_of_last_biaswithoutcutoffgrid_update

long int PLMD::ves::LinearBasisSetExpansion::step_of_last_biaswithoutcutoffgrid_update
private

◆ step_of_last_fesgrid_update

long int PLMD::ves::LinearBasisSetExpansion::step_of_last_fesgrid_update
private

◆ targetdist_averages_pntr_

CoeffsVector* PLMD::ves::LinearBasisSetExpansion::targetdist_averages_pntr_
private

◆ targetdist_grid_label_

std::string PLMD::ves::LinearBasisSetExpansion::targetdist_grid_label_
private

◆ targetdist_grid_pntr_

Grid* PLMD::ves::LinearBasisSetExpansion::targetdist_grid_pntr_
private

◆ targetdist_pntr_

TargetDistribution* PLMD::ves::LinearBasisSetExpansion::targetdist_pntr_
private

◆ vesbias_pntr_

VesBias* PLMD::ves::LinearBasisSetExpansion::vesbias_pntr_
private
The documentation for this class was generated from the following files:
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